3-(2,6-difluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 240599
• Molecular Formular: C10H6F2N2O
• Molecular Mass: 208.1642464
• Monoisotopic Mass: 208.04481926
• SMILES: c1(c2c(F)cccc2F)c(c[nH]n1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1c(F)cccc1F
• InChI: InChI=1S/C10H6F2N2O/c11-7-2-1-3-8(12)9(7)10-6(5-15)4-13-14-10/h1-5H,(H,13,14)
• InChIKey: ZYJVTZVRZMCKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2,6-difluorophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(2,6-difluorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD10694840
• PubChem SID: 164296509
• PubChem CID: 43121476

CALCULATED PROPERTIES

• Acid pKa: 9.892259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.308389
• LogD (pH = 7.4): 2.3070261
• Log P: 2.3084116
• Molar Refractivity: 51.5264 cm^3
• Polarizability: 19.374342 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.841

Product Information

• Purity: 95%